Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18061
- Core Entity Id
- 23251
- Source Entity Count
- 1
- Preferred Name
- Enmelol
- Name En
- Pubchem Id
- 101306711
- Smiles Canonical
- CC1(CCC(C23C1C(C(C45C2CCC(C4)C(=C)C5O)(OC3)O)O)O)C
- Molecular Formula
- C20H30O5
- Molecular Weight
- 350.4550
- Inchikey
- AKWSRPMOQMFLAT-AYWJZBBTSA-N
- Inchi
- InChI=1S/C20H30O5/c1-10-11-4-5-12-18-9-25-20(24,19(12,8-11)15(10)22)16(23)14(18)17(2,3)7-6-13(18)21/h11-16,21-24H,1,4-9H2,2-3H3/t11-,12+,13-,14-,15-,16+,18-,19+,20-/m1/s1
- Isomeric Smiles
- CC1(CC[C@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4)C(=C)[C@H]5O)(OC3)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.1966
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Enmelol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Enmelol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Enmelol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Enmelol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
山地香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN DI XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Montane Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
山地香茶菜SHAN DI XIANG CHA CAIMontane Rabdosia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025095
Npass
NPC97104
Tcmid
6805
Pub Chem
101306711
Tcmbank
TCMBANKIN048424
Etcm Ingredient
Enmelol
Itcmdb Generated
ITX-INGREDIENT-64109BD526D3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O5/c1-10-11-4-5-12-18-9-25-20(24,19(12,8-11)15(10)22)16(23)14(18)17(2,3)7-6-13(18)21/h11-16,21-24H,1,4-9H2,2-3H3/t11-,12+,13-,14-,15-,16+,18-,19+,20-/m1/s1
Mol Wt
350.455
Mol Log P
1.1966
In Ch Ikey
AKWSRPMOQMFLAT-AYWJZBBTSA-N
Tcm Name
山地香茶菜
Tcm Name2
SHAN DI XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/06806.mol2
Reference
4067, 3808
Num Hdonors
4
Tcm Name En
Montane Rabdosia
Drug Likeness
0.493
Num Hacceptors
5
Isomeric Smiles
CC1(CC[C@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4)C(=C)[C@H]5O)(OC3)O)O)O)C
Canonical Smiles
CC1(CCC(C23C1C(C(C45C2CCC(C4)C(=C)C5O)(OC3)O)O)O)C
Molecular Weight
350.210
Molecular Weight
350.4 g/mol
Molecular Formula
C20H30O5
Molecular Formula
C20H30O5
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.934
Quantitative Estimate Of Drug Likeness（Qed）
0.493